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Title: Materials Data on Na2Nd2PtO6 by Materials Project

Abstract

Na2Nd2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging frommore » 2.48–2.61 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two Nd3+, and one Pt4+ atom to form distorted ONa3Nd2Pt octahedra that share corners with six ONa3Nd2Pt octahedra, edges with two ONa2Nd3Pt octahedra, and faces with two ONa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the second O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 13–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form distorted ONa2Nd3Pt octahedra that share corners with five ONa3Nd2Pt octahedra, edges with three ONa3Nd2Pt octahedra, and faces with two ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Nd3+, and one Pt4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221329
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Nd2PtO6; Na-Nd-O-Pt
OSTI Identifier:
1691385
DOI:
https://doi.org/10.17188/1691385

Citation Formats

The Materials Project. Materials Data on Na2Nd2PtO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691385.
The Materials Project. Materials Data on Na2Nd2PtO6 by Materials Project. United States. doi:https://doi.org/10.17188/1691385
The Materials Project. 2020. "Materials Data on Na2Nd2PtO6 by Materials Project". United States. doi:https://doi.org/10.17188/1691385. https://www.osti.gov/servlets/purl/1691385. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1691385,
title = {Materials Data on Na2Nd2PtO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Nd2PtO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.86 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one NaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, two Nd3+, and one Pt4+ atom to form distorted ONa3Nd2Pt octahedra that share corners with six ONa3Nd2Pt octahedra, edges with two ONa2Nd3Pt octahedra, and faces with two ONa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the second O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 13–56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded to two Na1+, three Nd3+, and one Pt4+ atom to form distorted ONa2Nd3Pt octahedra that share corners with five ONa3Nd2Pt octahedra, edges with three ONa3Nd2Pt octahedra, and faces with two ONa2Nd3Pt octahedra. The corner-sharing octahedra tilt angles range from 4–65°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Na1+, three Nd3+, and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two Nd3+, and one Pt4+ atom.},
doi = {10.17188/1691385},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}